Self-Consistent Band Calculations for Vanadium and Chromium

Abstract

Self-consistent band calculations are carried out for vanadium and chromium. The modified tight-binding method and the orthogonalized-plane-wave method are made use of for the wave functions of d - and s -electrons, respectively. The crystal potential and wave function are determined selfconsistently by an iteration method. The calculations are carried out in the two cases where the coefficient of the Slater exchange potential is 1 and 0.725. The band structures, Fermi surfaces, and density of states curves are obtained for both metals and compared with previously reported results.